(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine

C12H16ClNS — CID 103289465

IUPAC(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
SMILESClc1ccccc1CSC[C@@H]1CCCN1
InChIInChI=1S/C12H16ClNS/c13-12-6-2-1-4-10(12)8-15-9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2/t11-/m0/s1
InChIKeyBKXJIIIXZBGZEF-NSHDSACASA-N
MW241.79 g/mol
LogP3.33
Rot. Bonds4

About (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine

(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine (PubChem CID 103289465) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
PubChem CID103289465
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine
SMILESClc1ccccc1CSC[C@@H]1CCCN1
InChIInChI=1S/C12H16ClNS/c13-12-6-2-1-4-10(12)8-15-9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2/t11-/m0/s1
InChIKeyBKXJIIIXZBGZEF-NSHDSACASA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pyrrolidin-2-ylmethylsulfanylmethyl)phenol
CID 115071010
2-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62769476
2-[(2-bromophenyl)methylsulfanylmethyl]piperidine
CID 115071035
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
1-(2-chlorophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560934
N-[(2-chlorophenyl)methyl]-1-[(2R)-piperidin-2-yl]methanamine
CID 95731898
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119754563
2-chloro-5-(pyrrolidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639976
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
2-chloro-6-(pyrrolidin-2-ylmethyl)aniline
CID 105464674
2-chloro-5-(piperidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine (CID 103289465) is (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine is Clc1ccccc1CSC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
The InChIKey is BKXJIIIXZBGZEF-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNS/c13-12-6-2-1-4-10(12)8-15-9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine?
(2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine has a molecular weight of 241.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 103289465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).